(E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine

C10H11F3N2O2S — CID 155231151

IUPAC(E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
SMILESCO/N=C/c1oc(SCCC(F)=C(F)F)nc1C
InChIInChI=1S/C10H11F3N2O2S/c1-6-8(5-14-16-2)17-10(15-6)18-4-3-7(11)9(12)13/h5H,3-4H2,1-2H3/b14-5+
InChIKeyHTIPIYNGVACVGV-LHHJGKSTSA-N
MW280.27 g/mol
LogP3.52
Rot. Bonds6

About (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine

(E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine (PubChem CID 155231151) has the molecular formula C10H11F3N2O2S and a molecular weight of 280.27 g/mol. Its IUPAC name is (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine.

Molecular Properties

Compound Name(E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
PubChem CID155231151
Molecular FormulaC10H11F3N2O2S
Molecular Weight280.27 g/mol
Exact Mass280.05
IUPAC Name(E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine
SMILESCO/N=C/c1oc(SCCC(F)=C(F)F)nc1C
InChIInChI=1S/C10H11F3N2O2S/c1-6-8(5-14-16-2)17-10(15-6)18-4-3-7(11)9(12)13/h5H,3-4H2,1-2H3/b14-5+
InChIKeyHTIPIYNGVACVGV-LHHJGKSTSA-N
XLogP3.52
TPSA47.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine?
The IUPAC name of (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine (CID 155231151) is (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine.
What is the SMILES notation for (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine?
The canonical SMILES for (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine is CO/N=C/c1oc(SCCC(F)=C(F)F)nc1C.
What is the InChIKey of (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine?
The InChIKey is HTIPIYNGVACVGV-LHHJGKSTSA-N. The full InChI is InChI=1S/C10H11F3N2O2S/c1-6-8(5-14-16-2)17-10(15-6)18-4-3-7(11)9(12)13/h5H,3-4H2,1-2H3/b14-5+.
What are the key properties of (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine?
(E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine has a molecular weight of 280.27 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methoxy-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazol-5-yl]methanimine is sourced from PubChem (CID 155231151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).